(2S,4S)-4-cyclohexaneamido-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 696813
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCCC2)C1)Cc1c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1scnc1C)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2S/c1-3-20-19(25)16-9-15(22-18(24)14-7-5-4-6-8-14)10-23(16)11-17-13(2)21-12-26-17/h12,14-16H,3-11H2,1-2H3,(H,20,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: KPSDCBICKAXPGS-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclohexaneamido-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclohexaneamido-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclohexylcarbonyl)amino]-N-ethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.998475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43230173
• LogD (pH = 7.4): 1.3427444
• Log P: 1.3842928
• 摩尔折射率: 102.6445 cm^3
• 极化性: 39.99534 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.48
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6